[(5R,6R,7S,8R,9R,10R,13R,17S)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-6-yl] acetate
| Internal ID | be2b03dd-26d8-4058-ae88-dad870110a2f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(5R,6R,7S,8R,9R,10R,13R,17S)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O7/c1-16(31)36-24-25-27(3,4)22(34)9-12-29(25,6)20-8-11-28(5)21(30(20,7)26(24)37-17(2)32)14-19(33)23(28)18-10-13-35-15-18/h9-10,12-15,20,23-26H,8,11H2,1-7H3/t20-,23+,24-,25+,26-,28+,29-,30-/m1/s1 |
| InChI Key | TXWSMSPRFREESP-IVFKAQLQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H36O7 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 99.90 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [(5R,6R,7S,8R,9R,10R,13R,17S)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/66cdc7e0-85ff-11ee-ad2e-23214e8cb6fb.jpg "2D Structure of [(5R,6R,7S,8R,9R,10R,13R,17S)-7-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.69% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.07% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.31% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.05% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.37% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.27% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.34% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.72% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.48% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.44% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.16% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Chisocheton cumingianus subsp. balansae |
| Swietenia mahagoni |
| PubChem | 102059605 |
| LOTUS | LTS0056247 |
| wikiData | Q104396477 |